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http://hdl.handle.net/10119/12324
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| Title: | Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone |
| Authors: | Lee, Chi-Cheng
Fleurence, Antoine
Yamada-Takamura, Yukiko
Ozaki, Taisuke
Friedlein, Rainer |
| Keywords: | silicene
DFT
ARPES
electronic structure |
| Issue Date: | 2014-08-22 |
| Publisher: | American Physical Society |
| Magazine name: | Physical Review B |
| Volume: | 90 |
| Number: | 7 |
| Start page: | 075422-1 |
| End page: | 075422-7 |
| DOI: | 10.1103/PhysRevB.90.075422 |
| Abstract: | So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB_2(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle Green's function follows the spectral weight observed in ARPES spectra. By additionally varying the in-plane lattice constant, the results of density functional theory calculations and ARPES data obtained in a wide energy range converge into the “planarlike” phase and provide the orbital character of electronic states in the vicinity of the Fermi level. It is anticipated that the choice of a smaller commensurate unit cell for the representation of the electronic structure will be useful for the study of epitaxial two-dimensional materials on various substrates in general. |
| Rights: | Chi-Cheng Lee, Antoine Fleurence, Yukiko Yamada-Takamura, Taisuke Ozaki, and Rainer Friedlein, Physical Review B, 90(7), 2014, 075422-1-075422-7. Copyright 2014 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.90.075422 |
| URI: | http://hdl.handle.net/10119/12324 |
| Material Type: | publisher |
| Appears in Collections: | c10-1. 雑誌掲載論文 (Journal Articles)
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